(8aR)-3,5,8a-trimethyl-6,9-dihydrobenzo[f][1]benzofuran-4-one
PubChem CID: 162897448
Connections displayed (default: 10).
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| Topological Polar Surface Area | 30.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8aR)-3,5,8a-trimethyl-6,9-dihydrobenzo[f][1]benzofuran-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAUXXSQCVPKKPE-HNNXBMFYSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.161 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.31 |
| Compound Name | (8aR)-3,5,8a-trimethyl-6,9-dihydrobenzo[f][1]benzofuran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.407151258823529 |
| Inchi | InChI=1S/C15H16O2/c1-9-5-4-6-15(3)7-11-12(10(2)8-17-11)14(16)13(9)15/h4,6,8H,5,7H2,1-3H3/t15-/m0/s1 |
| Smiles | CC1=C2C(=O)C3=C(C[C@@]2(C=CC1)C)OC=C3C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients